
 CHEMBL565988

 53 56  0  0  0  0  0  0  0  0999 V2000
    8.8915    2.0171    5.5282 C   0  0  0  0  0
    8.7512    1.7582    4.0539 C   0  0  0  0  0
    9.7005    0.9989    3.3476 C   0  0  0  0  0
    9.5191    0.7808    1.9720 C   0  0  0  0  0
    8.4382    1.3335    1.2729 C   0  0  0  0  0
    7.5146    2.1072    1.9843 C   0  0  0  0  0
    7.6688    2.3149    3.3572 C   0  0  0  0  0
    8.2914    1.1217   -0.2160 C   0  0  0  0  0
    8.9154    2.2000   -0.9799 N   0  0  0  0  0
    8.2475    3.3792   -1.2389 C   0  0  0  0  0
    9.1291    4.2573   -1.8127 C   0  0  0  0  0
   10.3642    3.5788   -1.9711 C   0  0  0  0  0
   10.1989    2.2569   -1.5122 C   0  0  0  0  0
   11.2624    1.3321   -1.6451 C   0  0  0  0  0
   12.4912    1.7754   -2.1618 C   0  0  0  0  0
   12.6687    3.0907   -2.5660 C   0  0  0  0  0
   11.6090    3.9924   -2.4903 C   0  0  0  0  0
   11.1103   -0.0783   -1.3167 C   0  0  0  0  0
   10.7060   -0.9631   -2.2402 C   0  0  0  0  0
   10.5811   -2.3940   -1.8767 C   0  0  0  0  0
   10.7471   -2.8108   -0.7442 O   0  0  0  0  0
   10.2626   -3.1973   -2.9677 N   0  0  0  0  0
    9.9398   -4.8214   -2.8476 S   0  0  0  0  0
    8.7612   -4.9955   -2.0274 O   0  0  0  0  0
    9.9834   -5.3344   -4.2011 O   0  0  0  0  0
   11.2584   -5.6338   -1.9825 C   0  0  0  0  0
   11.2791   -6.4068   -0.8371 C   0  0  0  0  0
   12.5913   -6.8517   -0.5060 C   0  0  0  0  0
   13.5291   -6.4022   -1.4090 C   0  0  0  0  0
   12.8268   -5.4464   -2.6430 S   0  0  0  0  0
   10.8905    0.3807    4.0298 C   0  0  0  0  0
    9.0766    1.0829    6.0682 H   0  0  0  0  0
    7.9791    2.4548    5.9467 H   0  0  0  0  0
    9.7165    2.7129    5.7108 H   0  0  0  0  0
   10.2420    0.1683    1.4436 H   0  0  0  0  0
    6.6660    2.5606    1.4772 H   0  0  0  0  0
    6.9342    2.9219    3.8823 H   0  0  0  0  0
    7.2289    1.0986   -0.4912 H   0  0  0  0  0
    8.6971    0.1598   -0.5287 H   0  0  0  0  0
    7.2142    3.5117   -0.9465 H   0  0  0  0  0
    8.9126    5.2805   -2.0896 H   0  0  0  0  0
   13.3249    1.0815   -2.2523 H   0  0  0  0  0
   13.6289    3.4164   -2.9570 H   0  0  0  0  0
   11.7424    5.0160   -2.8297 H   0  0  0  0  0
   11.3940   -0.3817   -0.3143 H   0  0  0  0  0
   10.4590   -0.6569   -3.2489 H   0  0  0  0  0
   10.1523   -2.8391   -3.9092 H   0  0  0  0  0
   10.3850   -6.6308   -0.2664 H   0  0  0  0  0
   12.8345   -7.4672    0.3518 H   0  0  0  0  0
   14.5950   -6.5860   -1.4034 H   0  0  0  0  0
   11.6354    0.0411    3.3017 H   0  0  0  0  0
   10.5766   -0.4826    4.6244 H   0  0  0  0  0
   11.3896    1.1089    4.6768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
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 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565988

>  <PubChem CID>
44626880

>  <Formula>
C24H22N2O3S2

>  <Molecular Weight>
450.571000

>  <IUPAC Name>
(E)-3-[1-[(3,4-dimethylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CN2C=CC3=C2C(=CC=C3)C=CC(=O)NS(=O)(=O)C4=CC=CS4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CN2C=CC3=C2C(=CC=C3)/C=C/C(=O)NS(=O)(=O)C4=CC=CS4)C

>  <InChI Std. ID>
InChI=1S/C24H22N2O3S2/c1-17-8-9-19(15-18(17)2)16-26-13-12-21-6-3-5-20(24(21)26)10-11-22(27)25-31(28,29)23-7-4-14-30-23/h3-15H,16H2,1-2H3,(H,25,27)/b11-10+

>  <InChI Key>
BMDNYIKPUSORHV-ZHACJKMWSA-N

